Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/07131713422D

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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C35H46FN5O9S

>  <MolWeight> (1)
731.8312432

>  <Item Name> (1)
Danoprevir (ITMN-191)

>  <Catalog Number> (1)
S1183

>  <Synonyms> (1)
RG7227, ITMN-191, RO5190591

>  <Target> (1)
Proteasome, HCV Protease

>  <Form> (1)
Free Base

>  <URL> (1)
http://www.selleckchem.com/products/Danoprevir.html

>  <CAS Number> (1)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <ALogP> (1)
2.922

>  <HBA_Count> (1)
9

>  <HBD_Count> (1)
3

>  <Num_RotatableBonds> (1)
8

>  <Name> (1)
Danoprevir (RG7227,ITMN-191,RO5190591).cdx

$$$$
Ritonavir.cdx
csChFnd80/07131713422D

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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C37H48N6O5S2

>  <MolWeight> (2)
720.94422

>  <Item Name> (2)
Ritonavir

>  <Catalog Number> (2)
S1185

>  <Synonyms> (2)
Norvir, Norvir Softgel

>  <Target> (2)
HIV Protease

>  <Form> (2)
Free Base

>  <URL> (2)
http://www.selleckchem.com/products/Ritonavir.html

>  <CAS Number> (2)
155213-67-5

>  <ALogP> (2)
4.978

>  <HBA_Count> (2)
6

>  <HBD_Count> (2)
4

>  <Num_RotatableBonds> (2)
18

>  <Name> (2)
Ritonavir.cdx

$$$$
Celastrol.cdx
csChFnd80/07131713422D

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M  END
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3

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C29H38O4

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Celastrol

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Proteasome

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Free Base

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34157-83-0

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Celastrol.cdx

$$$$
Glimepiride.cdx
csChFnd80/07131713422D

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4

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S1344

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Amaryl, Glista OD

>  <Target> (4)
DPP-4

>  <Form> (4)
Free Base

>  <URL> (4)
http://www.selleckchem.com/products/Glimepiride.html

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93479-97-1

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Glimepiride.cdx

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/07131713422D

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>  <Mol_ID> (5)
5

>  <Formula> (5)
C37H48N4O5

>  <MolWeight> (5)
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>  <Item Name> (5)
Lopinavir (ABT-378)

>  <Catalog Number> (5)
S1380

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ABT-378

>  <Target> (5)
HIV Protease

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Free Base

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192725-17-0

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LOPINAVIR (lopinavir).cdx

$$$$
Nafamostat mesylate.cdx
csChFnd80/07131713422D

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6

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Proteasome

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>  <URL> (6)
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82956-11-4

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Nafamostat mesylate.cdx

$$$$
VX-222.cdx
csChFnd80/07131713422D

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BMS-790052.cdx

$$$$
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RO4929097.cdx

$$$$
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Gamma-secretase

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425386-60-3

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Proteasome

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Free Base

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1072833-77-2

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MLN2238.cdx

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Ixazomib Citrate (MLN9708)

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Proteasome

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1201902-80-8

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MLN9708.cdx

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DAPT.cdx

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    2.4249    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C25H28N8O2

>  <MolWeight> (18)
472.54222

>  <Item Name> (18)
Linagliptin (BI-1356)

>  <Catalog Number> (18)
S3031

>  <Synonyms> (18)
N/A

>  <Target> (18)
DPP-4

>  <Form> (18)
Free Base

>  <URL> (18)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

>  <CAS Number> (18)
668270-12-0

>  <ALogP> (18)
2.718

>  <HBA_Count> (18)
5

>  <HBD_Count> (18)
1

>  <Num_RotatableBonds> (18)
5

>  <Name> (18)
Linagliptin.cdx

$$$$
PAC1.cdx
csChFnd80/07131713422D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C23H28N4O2

>  <MolWeight> (19)
392.49402

>  <Item Name> (19)
PAC-1

>  <Catalog Number> (19)
S2738

>  <Synonyms> (19)
Procaspase activating compound 1

>  <Target> (19)
Caspase

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (19)
315183-21-2

>  <ALogP> (19)
3.331

>  <HBA_Count> (19)
2

>  <HBD_Count> (19)
2

>  <Num_RotatableBonds> (19)
8

>  <Name> (19)
PAC1.cdx

$$$$
Atazanavir Sulfate.cdx
csChFnd80/07131713422D

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   13.5392   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C38H54N6O11S

>  <MolWeight> (20)
802.93396

>  <Item Name> (20)
Atazanavir sulfate

>  <Catalog Number> (20)
S1457

>  <Synonyms> (20)
BMS-232632-05, Reyataz

>  <Target> (20)
HIV Protease

>  <Form> (20)
Sulfate

>  <URL> (20)
http://www.selleckchem.com/products/Atazanavir.html

>  <CAS Number> (20)
229975-97-7

>  <ALogP> (20)
4.083

>  <HBA_Count> (20)
7

>  <HBD_Count> (20)
5

>  <Num_RotatableBonds> (20)
18

>  <Name> (20)
Atazanavir Sulfate.cdx

$$$$
vildagliptin.cdx
csChFnd80/07131713422D

 22 25  0  0  0  0  0  0  0  0999 V2000
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$$$$
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LY2811376.cdx

$$$$
carfilzomib(PR-171).cdx
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Proteasome

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carfilzomib(PR-171).cdx

$$$$
Camostat mesilate.cdx
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Mesilate

>  <URL> (24)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

>  <CAS Number> (24)
59721-29-8

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0.969

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>  <Name> (24)
Camostat mesilate.cdx

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/07131713422D

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Alogliptin£¨SYR-322£©

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S2868

>  <Synonyms> (25)
N/A

>  <Target> (25)
DPP-4

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/alogliptin-syr-322.html

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850649-61-5

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Alogliptin(SYR-322).cdx

$$$$

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26

>  <Formula> (26)
C18H25N3O2

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>  <Item Name> (26)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (26)
S1540

>  <Synonyms> (26)
N/A

>  <Target> (26)
DPP-4

>  <Form> (26)
Free Base

>  <URL> (26)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (26)
361442-04-8

>  <ALogP> (26)
0.275

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1

>  <HBD_Count> (26)
1

>  <Num_RotatableBonds> (26)
2

$$$$
Gabexate mesylate.cdx
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C17H27N3O7S

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>  <Item Name> (27)
Gabexate mesylate

>  <Catalog Number> (27)
S2101

>  <Synonyms> (27)
N/A

>  <Target> (27)
Proteasome

>  <Form> (27)
Mesylate

>  <URL> (27)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (27)
56974-61-9

>  <ALogP> (27)
1.774

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>  <Name> (27)
Gabexate mesylate.cdx

$$$$
aspirin.cdx
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C9H8O4

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Aspirin (Acetylsalicylic acid)

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N/A

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COX

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Free Base

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50-78-2

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aspirin.cdx

$$$$
AGENERASE (amprenavir).cdx
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Amprenavir (Agenerase)

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S1639

>  <Synonyms> (29)
Agenerase

>  <Target> (29)
HIV Protease

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (29)
161814-49-9

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AGENERASE (amprenavir).cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/07131713422D

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C15H9Cl2NO2

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Apoptosis Activator 2

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S2927

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N/A

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Caspase

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Free Base

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http://www.selleckchem.com/products/apoptosis-activator-2.html

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79183-19-0

>  <ALogP> (30)
3.788

>  <HBA_Count> (30)
2

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0

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2

>  <Name> (30)
Apoptosis Activator II.cdx

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/07131713422D

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>  <Mol_ID> (31)
31

>  <Formula> (31)
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>  <MolWeight> (31)
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>  <Item Name> (31)
Oprozomib (ONX 0912)

>  <Catalog Number> (31)
S7049

>  <Synonyms> (31)
N/A

>  <Target> (31)
Proteasome

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

>  <CAS Number> (31)
935888-69-0

>  <ALogP> (31)
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>  <HBA_Count> (31)
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>  <Name> (31)
Oprozomib (ONX 0912).cdx

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/07131713422D

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>  <Mol_ID> (32)
32

>  <Formula> (32)
C36H53N7O6

>  <MolWeight> (32)
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>  <Item Name> (32)
Telaprevir (VX-950)

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S1538

>  <Synonyms> (32)
LY-570310, MP-424

>  <Target> (32)
HCV Protease

>  <Form> (32)
Free Base

>  <URL> (32)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

>  <CAS Number> (32)
402957-28-2

>  <ALogP> (32)
2.685

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>  <Name> (32)
TELAPREVIR (VX-950).cdx

$$$$
Z-VAD-FMK.cdx
csChFnd80/07131713422D

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Caspase

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Free Base

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http://www.selleckchem.com/products/z-vad-fmk.html

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187389-52-2

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Z-VAD-FMK.cdx

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Cysteine Protease

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197855-65-5

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AZD9668.cdx

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http://www.selleckchem.com/products/pi-1840.html

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1401223-22-0

>  <ALogP> (36)
3.22

>  <HBA_Count> (36)
6

>  <HBD_Count> (36)
0

>  <Num_RotatableBonds> (36)
9

>  <Name> (36)
PI-1840.cdx

$$$$
AEBSF hydrochloride .cdx
csChFnd80/07131713422D

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M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C8H11ClFNO2S

>  <MolWeight> (37)
239.6948432

>  <Item Name> (37)
AEBSF HCl

>  <Catalog Number> (37)
S7378

>  <Synonyms> (37)
N/A

>  <Target> (37)
Serine Protease

>  <Form> (37)
Hydrochloride

>  <URL> (37)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (37)
30827-99-7

>  <ALogP> (37)
1.261

>  <HBA_Count> (37)
2

>  <HBD_Count> (37)
1

>  <Num_RotatableBonds> (37)
3

>  <Name> (37)
AEBSF hydrochloride .cdx

$$$$
Nelfinavir mesylate .cdx
csChFnd80/07131713422D

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M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C33H49N3O7S2

>  <MolWeight> (38)
663.88806

>  <Item Name> (38)
Nelfinavir Mesylate

>  <Catalog Number> (38)
S4282

>  <Synonyms> (38)
N/A

>  <Target> (38)
HIV Protease

>  <Form> (38)
Mesylate

>  <URL> (38)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (38)
159989-65-8

>  <ALogP> (38)
4.871

>  <HBA_Count> (38)
2

>  <HBD_Count> (38)
4

>  <Num_RotatableBonds> (38)
10

>  <Name> (38)
Nelfinavir mesylate .cdx

$$$$
SB-3CT.cdx
csChFnd80/07131713422D

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M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C15H14O3S2

>  <MolWeight> (39)
306.39986

>  <Item Name> (39)
SB-3CT

>  <Catalog Number> (39)
S7430

>  <Synonyms> (39)
N/A

>  <Target> (39)
MMP

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (39)
292605-14-2

>  <ALogP> (39)
3.377

>  <HBA_Count> (39)
3

>  <HBD_Count> (39)
0

>  <Num_RotatableBonds> (39)
5

>  <Name> (39)
SB-3CT.cdx

$$$$
PD 151746 .cdx
csChFnd80/07131713422D

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>  <Mol_ID> (40)
40

>  <Formula> (40)
C11H8FNO2S

>  <MolWeight> (40)
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>  <Item Name> (40)
PD 151746

>  <Catalog Number> (40)
S7424

>  <Synonyms> (40)
N/A

>  <Target> (40)
Cysteine Protease

>  <Form> (40)
Free Base

>  <URL> (40)
http://www.selleckchem.com/products/pd-151746.html

>  <CAS Number> (40)
179461-52-0

>  <ALogP> (40)
2.49

>  <HBA_Count> (40)
1

>  <HBD_Count> (40)
1

>  <Num_RotatableBonds> (40)
2

>  <Name> (40)
PD 151746 .cdx

$$$$
MG 101.cdx
csChFnd80/07131713422D

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M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C20H37N3O4

>  <MolWeight> (41)
383.52548

>  <Item Name> (41)
MG-101 (ALLN)

>  <Catalog Number> (41)
S7386

>  <Synonyms> (41)
Calpain inhibitor-1

>  <Target> (41)
Cysteine Protease

>  <Form> (41)
Oxalate

>  <URL> (41)
http://www.selleckchem.com/products/mg-101-alln.html

>  <CAS Number> (41)
110044-82-1

>  <ALogP> (41)
2.348

>  <HBA_Count> (41)
4

>  <HBD_Count> (41)
3

>  <Num_RotatableBonds> (41)
13

>  <Name> (41)
MG 101.cdx

$$$$
Calpeptin.cdx
csChFnd80/07131713422D

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M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C20H30N2O4

>  <MolWeight> (42)
362.4632

>  <Item Name> (42)
Calpeptin

>  <Catalog Number> (42)
S7396

>  <Synonyms> (42)
N/A

>  <Target> (42)
Cysteine Protease

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/calpeptin.html

>  <CAS Number> (42)
117591-20-5

>  <ALogP> (42)
3.8

>  <HBA_Count> (42)
4

>  <HBD_Count> (42)
2

>  <Num_RotatableBonds> (42)
12

>  <Name> (42)
Calpeptin.cdx

$$$$
Marimastat (BB-25.cdx
csChFnd80/07131713422D

 23 22  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C15H29N3O5

>  <MolWeight> (43)
331.40786

>  <Item Name> (43)
Marimastat (BB-2516)

>  <Catalog Number> (43)
S7156

>  <Synonyms> (43)
N/A

>  <Target> (43)
MMP

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/marimastat.html

>  <CAS Number> (43)
154039-60-8

>  <ALogP> (43)
0.239

>  <HBA_Count> (43)
3

>  <HBD_Count> (43)
4

>  <Num_RotatableBonds> (43)
8

>  <Name> (43)
Marimastat (BB-25.cdx

$$$$
S4002.cdx
csChFnd80/07131713422D

 34 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (44)
44

>  <Formula> (44)
C16H20F6N5O6P

>  <MolWeight> (44)
523.3240802

>  <Item Name> (44)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (44)
S4002

>  <Synonyms> (44)
MK-0431

>  <Target> (44)
DPP-4

>  <Form> (44)
 phosphate &monohydrate

>  <URL> (44)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (44)
654671-77-9

>  <ALogP> (44)
1.254

>  <HBA_Count> (44)
3

>  <HBD_Count> (44)
1

>  <Num_RotatableBonds> (44)
5

>  <Name> (44)
S4002.cdx

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/07131713422D

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M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C20H28N4O4

>  <MolWeight> (45)
388.46072

>  <Item Name> (45)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (45)
S7157

>  <Synonyms> (45)
Galardin, Ilomastat

>  <Target> (45)
MMP

>  <Form> (45)
Free Base

>  <URL> (45)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (45)
142880-36-2

>  <ALogP> (45)
1.624

>  <HBA_Count> (45)
3

>  <HBD_Count> (45)
4

>  <Num_RotatableBonds> (45)
9

>  <Name> (45)
GM6001 (galardin, ilomastat).cdx

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/07131713422D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C20H38N6O4R

>  <MolWeight> (46)
426.55352

>  <Item Name> (46)
Leupeptin Hemisulfate

>  <Catalog Number> (46)
S7380

>  <Synonyms> (46)
N/A

>  <Target> (46)
Serine Protease

>  <Form> (46)
Hemisulfate

>  <URL> (46)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (46)
103476-89-7

>  <ALogP> (46)
0.977

>  <HBA_Count> (46)
4

>  <HBD_Count> (46)
5

>  <Num_RotatableBonds> (46)
15

>  <Name> (46)
Leupeptin hemisulfate .cdx

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/07131713422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C20H22N2O7S

>  <MolWeight> (47)
434.46288

>  <Item Name> (47)
Sivelestat (ONO-5046)

>  <Catalog Number> (47)
S8136

>  <Synonyms> (47)
ONO5046, LY544349, EI546

>  <Target> (47)
Serine Protease

>  <Form> (47)
Free Base

>  <URL> (47)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

>  <CAS Number> (47)
127373-66-4

>  <ALogP> (47)
2.321

>  <HBA_Count> (47)
6

>  <HBD_Count> (47)
2

>  <Num_RotatableBonds> (47)
9

>  <Name> (47)
Sivelestat (ONO-5046).cdx

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/07131713422D

 35 31  0  0  0  0  0  0  0  0999 V2000
   15.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.3823    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C20H29N2NaO11S

>  <MolWeight> (48)
528.50583

>  <Item Name> (48)
Sivelestat sodium

>  <Catalog Number> (48)
S4666

>  <Synonyms> (48)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (48)
Serine Protease

>  <Form> (48)
Sodium salt tetrahydrate

>  <URL> (48)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (48)
201677-61-4

>  <ALogP> (48)
0.018

>  <HBA_Count> (48)
5

>  <HBD_Count> (48)
2

>  <Num_RotatableBonds> (48)
9

>  <Name> (48)
S4666 Sivelestat sodium.cdx

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/07131713422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C18H27N3O3

>  <MolWeight> (49)
333.42528

>  <Item Name> (49)
Saxagliptin hydrate

>  <Catalog Number> (49)
S4697

>  <Synonyms> (49)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (49)
DPP-4

>  <Form> (49)
hydrate

>  <URL> (49)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (49)
945667-22-1

>  <ALogP> (49)
0.068

>  <HBA_Count> (49)
1

>  <HBD_Count> (49)
1

>  <Num_RotatableBonds> (49)
2

>  <Name> (49)
S4697 Saxagliptin hydrate.cdx

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/07131713422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C22H30N6ORS

>  <MolWeight> (50)
426.5782

>  <Item Name> (50)
Teneligliptin hydrobromide

>  <Catalog Number> (50)
S4636

>  <Synonyms> (50)
Teneligliptin hydrobromide anhydrous

>  <Target> (50)
DPP-4

>  <Form> (50)
hydrobromide

>  <URL> (50)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (50)
906093-29-6

>  <ALogP> (50)
2.645

>  <HBA_Count> (50)
2

>  <HBD_Count> (50)
1

>  <Num_RotatableBonds> (50)
4

>  <Name> (50)
S4636 Teneligliptin hydrobromide.cdx

$$$$
Atazanavir.cdx
csChFnd80/07131713422D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C38H52N6O7

>  <MolWeight> (51)
704.85548

>  <Item Name> (51)
Atazanavir

>  <Catalog Number> (51)
S4662

>  <Synonyms> (51)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (51)
HIV Protease

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (51)
198904-31-3

>  <ALogP> (51)
4.69

>  <HBA_Count> (51)
7

>  <HBD_Count> (51)
5

>  <Num_RotatableBonds> (51)
18

>  <Name> (51)
Atazanavir.cdx

$$$$
Epoxomicin.cdx
csChFnd80/07131713422D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9494    0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  7  2  0  0  0  0
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 13 14  2  0  0  0  0
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  9  2  1  1  0  0  0
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  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C28H50N4O7

>  <MolWeight> (52)
554.7192

>  <Item Name> (52)
Epoxomicin (BU-4061T)

>  <Catalog Number> (52)
S7038

>  <Synonyms> (52)
N/A

>  <Target> (52)
Proteasome

>  <Form> (52)
Free Base

>  <URL> (52)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

>  <CAS Number> (52)
134381-21-8

>  <ALogP> (52)
1.793

>  <HBA_Count> (52)
6

>  <HBD_Count> (52)
4

>  <Num_RotatableBonds> (52)
16

>  <Name> (52)
Epoxomicin.cdx

$$$$
>  <Mol_ID> (53)
53

>  <Item Name> (53)
Aprotinin

>  <Catalog Number> (53)
S7377

>  <Synonyms> (53)
N/A

>  <Target> (53)
Serine Protease

>  <Form> (53)
#N/A

>  <URL> (53)
http://www.selleckchem.com/products/aprotinin.html

>  <CAS Number> (53)
9087-70-1

>  <ALogP> (53)
0

>  <HBA_Count> (53)
0

>  <HBD_Count> (53)
0

>  <Num_RotatableBonds> (53)
0

$$$$
